1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea

C14H15N3S2 — CID 6905206

IUPAC1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCc1ccsc1/C=N/NC(=S)NCc1ccccc1
InChIInChI=1S/C14H15N3S2/c1-11-7-8-19-13(11)10-16-17-14(18)15-9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H2,15,17,18)/b16-10+
InChIKeyBEBBPHXBUJEGFH-MHWRWJLKSA-N
MW289.43 g/mol
LogP3.05
Rot. Bonds4

About 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea

1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 6905206) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea
PubChem CID6905206
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCc1ccsc1/C=N/NC(=S)NCc1ccccc1
InChIInChI=1S/C14H15N3S2/c1-11-7-8-19-13(11)10-16-17-14(18)15-9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H2,15,17,18)/b16-10+
InChIKeyBEBBPHXBUJEGFH-MHWRWJLKSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea (CID 6905206) is 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea is Cc1ccsc1/C=N/NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is BEBBPHXBUJEGFH-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-11-7-8-19-13(11)10-16-17-14(18)15-9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H2,15,17,18)/b16-10+.
What are the key properties of 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 289.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 6905206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).